Related papers: First-Principles Study of Two-Dimensional Ferroele…
Ferroelectricity, anti-ferromagnetism (AFM) and quantum anomalous Hall effect (QAHE) are three fundamental phenomena in the field of condensed matter physics, which could enable the realization of novel devices and thus attracts great…
Recent technological advances in controlling materials have developed methods to produce idealized two-dimensional (2D) electron systems such as heterogeneous interfaces, molecular-beam-epitaxy (MBE) grown atomic layers, exfoliated thin…
Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has…
We report on the modeling of polarization-induced two-dimensional electron gas (2DEG) formation at ${\epsilon}$-AlGaO3 / ${\epsilon}$-Ga2O3 heterointerface and the effect of spontaneous polarization (Psp) reversal on 2DEG density in…
We report a comprehensive first-principles study of the electronic and optical properties of recently identified exfoliable one-dimensional semiconducting materials, focusing on chalcogenide-based atomic chains derived from van der…
Understanding and controlling interfacial electronic coupling in two-dimensional (2D) heterostructures is essential for designing functional materials for electronic, optoelectronic, and catalytic applications. Here, we investigate vertical…
Ferroelectricity has a wide range of applications in functional electronics and is extremely important for the development of next-generation information storage technology, but it is difficult to achieve due to its special symmetry…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
The self-consistent charge density functional tight-binding (DFTB) theory is a useful tool for realizing the electronic structures of large molecular complex systems. In this study, we analyze the electronic structure of C61, formed by…
Two-dimensional multiferroic van der Waals heterostructures provide a promising platform for the simultaneous control of distinct ferroic orders, with potential applications in magnetoelectric devices and spintronics. The practical…
Cubic perovskite-structure ABO$_3$ and A$_{1-x}$A$^{\prime}$$_x$BO$_3$-type oxides have been investigated extensively while their hexagonal-structure versions have received minimal attention, even though they are multiferroic and can form…
Various methods going beyond density-functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated…
The demand for renewable and environmentally friendly energy source has attracted extensive research on high performance catalysts. Ferroelectrics which are a class of materials with a switchable polarization are the unique and promising…
Traditional thermoelectric materials rely on low thermal conductivity to enhance their efficiency but suffer from inherently limited power factors. Novel pathways to optimize electronic transport are thus crucial. Here, we achieve ultrahigh…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
Quantitative predictions of the Li intercalation voltage and of the electronic properties of rechargeable battery cathode materials are a substantial challenge for first-principles theory due to the possibility of (1) strong correlations…
The presence of a switchable spontaneous electric polarization makes ferroelectrics ideal candidates for the use in many applications such as memory and sensors devices. Since known ferroelectrics are rather limited, finding new…
Ferroelectric altermagnets (FEAMs) offer unique magnetoelectric coupling properties by combining the characteristics of both antiferromagnets and ferromagnets, yet their multifunctional electric control remains largely unexplored. Here, we…
Fluid ferroelectrics, a recently discovered class of liquid crystals that exhibit switchable, long-range polar order, offer opportunities in ultrafast electro-optic technologies, responsive soft matter, and next-generation energy materials.…